Mrv0541 02241218402D          

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   -0.0633   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4826    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8958    0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028977

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(CC(O)C1O)OC2=O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)

> <INCHI_KEY>
IGZIQAJJXGRAJF-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.550499036049075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.41262217233333365

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.401409837556098

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195142937614429

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2033153221744364

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.39669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A34

> <CAS>
32630-92-5

$$$$